benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate

C25H28N6O3 — CID 122295713

About benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate

benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate (PubChem CID 122295713) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate
• PubChem CID: 122295713
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate
• SMILES: Cc1cc(Nc2ccc(NC(=O)CNC(=O)OCc3ccccc3)cc2)nc(N2CCCC2)n1
• InChI: InChI=1S/C25H28N6O3/c1-18-15-22(30-24(27-18)31-13-5-6-14-31)28-20-9-11-21(12-10-20)29-23(32)16-26-25(33)34-17-19-7-3-2-4-8-19/h2-4,7-12,15H,5-6,13-14,16-17H2,1H3,(H,26,33)(H,29,32)(H,27,28,30)
• InChIKey: TVOWCSLDTXRCNB-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate (CID 122295713) is benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate is Cc1cc(Nc2ccc(NC(=O)CNC(=O)OCc3ccccc3)cc2)nc(N2CCCC2)n1.

What is the InChIKey of benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate?

The InChIKey is TVOWCSLDTXRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-18-15-22(30-24(27-18)31-13-5-6-14-31)28-20-9-11-21(12-10-20)29-23(32)16-26-25(33)34-17-19-7-3-2-4-8-19/h2-4,7-12,15H,5-6,13-14,16-17H2,1H3,(H,26,33)(H,29,32)(H,27,28,30).

What are the key properties of benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate?

benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 460.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 122295713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).